N-methyl-3-(2-methylpropyl)-N-(1,2-oxazol-5-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 738175
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: c1(C(=O)N(Cc2oncc2)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1ccno1)C)C
• InChI: InChI=1S/C13H17N3O3/c1-9(2)6-10-7-12(19-15-10)13(17)16(3)8-11-4-5-14-18-11/h4-5,7,9H,6,8H2,1-3H3
• InChIKey: LKJSXQVILNLHNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(2-methylpropyl)-N-(1,2-oxazol-5-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-methyl-3-(2-methylpropyl)-N-(1,2-oxazol-5-ylmethyl)-1,2-oxazole-5-carboxamide
• Synonyms: 3-isobutyl-N-(5-isoxazolylmethyl)-N-methyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1282971
• LogD (pH = 7.4): 1.1282982
• Log P: 1.1282982
• Molar Refractivity: 70.5494 cm^3
• Polarizability: 25.783512 Å^3
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.4
• LOG S: -2.09
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 5